Molecule

ID:4767

General Information
Structure
Molecular Formula
C₈H₉NO₄S
Molecular Mass
215.22636
Exact Mass
215.02522877
Charge
0
InChI
InChI=1S/C8H9NO4S/c1-14(12,13)9-7-4-2-6(3-5-7)8(10)11/h2-5,9H,1H3,(H,10,11)
InChIKey
SROHFTOYGFCJAF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)NS(=O)(=O)C
Isomeric Smiles
c1c(NS(=O)(=O)C)ccc(c1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.498991
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.0370156
LogD (pH = 7.4)
-2.8032575
Log P
0.0039679063
Molar Refractivity
49.9974
Polarizability
19.9132
Polar Surface Area
83.47
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.86
LOG S
-1.65
Solubility (Water)
4.80e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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